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Final run #142

Merged
merged 8 commits into from
Aug 27, 2024
Merged

Final run #142

merged 8 commits into from
Aug 27, 2024

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RichRick1
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I have fixed few things:

  1. Now toml files utils should work as expected.
  2. I fixed the functionality of the PariserParr module, specifically compute_U and, related to it, compute_gamma functions. Now, compute_U function takes argument ionization_dictionary as input, as opposed to atom_dictionary that we had before. Also, we don't estimate the ionization, we either read it from file, or use values provided by user; compute_gamma function assumes now that everything is connected with everything instead of looking only at connectivity provided by user.
  3. I tweaked tutorial a little bit, so it reflect all of the changes above.

@RichRick1 RichRick1 requested a review from giovanni-br August 27, 2024 12:56
@giovanni-br giovanni-br merged commit 14d46e9 into theochem:PariserParr Aug 27, 2024
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2 participants